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Molecule
ID:103310
Structure
Similarity
Functional Group
Text
General Information
Structure
Molecular Formula
C₁₂H₁₀O
Molecular Mass
170.2072
Exact Mass
170.07316494
Charge
0
InChI
InChI=1S/C12H10O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13H
InChIKey
YXVFYQXJAXKLAK-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)c1ccccc1
Isomeric Smiles
Oc1ccc(cc1)c1ccccc1
Calculated Properties
JChem
LogD (pH = 7.4)
3.32
LogD (pH = 5.5)
3.32
Log P
3.32
Rotatable Bonds
1
H Donor
1
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
9.89
Polar Surface Area
20.23
Polarizability
18.97
Molar Refractivity
53.18
LOG S
-3.41
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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General Information
Calculated Properties
•
RDKit
•
JChem
Data Source
•
Commercial Catalog
•
Academic Data
Names and Identifiers
•
Synonyms
•
IUPAC name
•
IUPAC Traditional name
Registration numbers
Properties
•
Safety Information
•
Product Information
•
Pharmacology Properties
•
Physical Property
Related Proteins
Molecular Spectra
Molecule Details
•
MP Biomedicals
•
Sigma Aldrich
•
ChEBI
References
•
PubChem Literature
•
From Data Sources
Bioactivity
•
PubChem BioAssay
Data Source
Commercial Catalog
MP Biomedicals
02151290
05203618
InterBioScreen
BB_SC-0237
Sigma Aldrich
134341
424625
54900
34068
506842
Chemik
CHB83136
Alfa Aesar
A10817
Academic Data
PubChem
7103
ChEBI
CHEBI:34422
Names and Identifiers
Synonyms
4-Biphenylol
p-Phenylphenol
4-HYDROXYDIPHENYL
p-HYDROXYBIPHENYL
p-HYDROXYBIPHENYL
4-Hydroxybiphenyl
[1,1'-biphenyl]-4-ol
4-Phenylphenol
4-苯基苯酚
4-羟基联苯
4-Phenylphenol
Biphenyl-4-ol
4-Phenylphenol
para-hydroxydiphenyl
biphenyl-4-ol
p-hydroxybiphenyl
para-phenylphenol
4-biphenylol
4-diphenylol
4-hydroxydiphenyl
p-phenylphenol
4-Hydroxybiphenyl
p-biphenylol
p-hydroxydiphenyl
IUPAC name
4-phenylphenol
[1,1'-biphenyl]-4-ol
IUPAC Traditional name
phenylphenol
Registration numbers
EC Number
202-179-2
CAS Number
92-69-3
Beilstein Number
1907452
MDL Number
MFCD00002347
PubChem SID
24848146
162103091
24873393
24860843
24878953
24866580
11533734
PubChem CID
7103
Merck Index
147305
CHEMBL
CHEMBL73380
BindingDB Database
50149238
BRENDA Database
2.4.1.35
1.11.1.7
2.4.1.17
3.2.1.55
2.8.2.1
1.14.13.25
ACToR Database
1322-20-9
92-69-3
110617-59-9
PubMed Citation Links
23491025
24519828
BRENDA Ligand Database
99747
96616
96337
96033
94171
93019
94244
105037
93627
UniProt Database
Q28611
P36512
Q64435
O19103
P06133
SABIO-RK Database
13779
KEGG ID
C14224
BKMS React Database
96337
105037
99747
96033
96616
94171
94244
93019
93627
Patent number
US2005059713
US2007202177
WO2005014534
NMRShiftDB Database
10005766
SureChEMBL Database
SCHEMBL38273
CompTox Database
DTXSID7021152
Reaxys Registry
1907452
CHEBI ID
CHEBI:34422
Molecule Details
MP Biomedicals
02151290
Crystalline
Reagent for colorimetric determination of threonine.
05203618
MP Biomedicals Rare Chemical collection
Sigma Aldrich
134341
Packaging
100, 500 g in poly bottle
5 g in glass bottle
424625
Packaging
1 g in poly bottle
ChEBI
CHEBI:34422
A member of the class of hydroxybiphenyls that is biphenyl carrying a hydroxy group at position 4.
References
PubChem Literature
From Data Sources
•
Z. Anal. Chem., 95: 323, (1933).
Bioactivity
PubChem BioAssay
Registration numbers
•
EC Number
•
CAS Number
•
Beilstein Number
•
MDL Number
•
PubChem SID
•
PubChem CID
•
Merck Index
•
CHEMBL
•
BindingDB Database
•
BRENDA Database
•
ACToR Database
•
PubMed Citation Links
•
BRENDA Ligand Database
•
UniProt Database
•
SABIO-RK Database
•
KEGG ID
•
BKMS React Database
•
Patent number
•
NMRShiftDB Database
•
SureChEMBL Database
•
CompTox Database
•
Reaxys Registry
•
CHEBI ID
Properties
Safety Information
MSDS Link
Download link
Source
Download link
Source
Download link
Source
Download link
Source
Download link
Source
Download link
Source
Download link
Source
DV5850000
Source
Room Temperature (15-30°C)
Source
Acute toxicity (oral, dermal, inhalation), category 4
Skin irritation, category 2
Eye irritation, category 2
Skin sensitisation, category 1
Specific Target Organ Toxicity – Single exposure, category 3
H315
-
H319
-
H335
Source
H315
-
H319
-
H335
-
H411
-
H401
Source
Irritant (Xi)
P261
-
P305+P351+P338
Source
P261
-
P305+P351+P338
-
P302+P352
-
P321
-
P405
-P501A
Source
dust mask type N95 (US), Eyeshields, Gloves
Source
2
Source
36/37/38
Source
36/37/38
-
51/53
Source
Warning
Source
26
-
36/37
Source
26
-
37
-
57
Source
UN3077
Source
是
Source
9
Source
III
Source
Product Information
Download link
Source
Download link
Source
97%
Source
99%
Source
≥98.0% (HPLC)
Source
98%
Source
Pharmacology Properties
rat ... Ar(24208)
Source
Physical Property
160 °C
Source
320 °F
Source
165°C(329°F)
Source
321 °C(lit.)
Source
305-308°C
Source
164-166 °C(lit.)
Source
164-166 °C
Source
Source
Hazardous to the aquatic environment
Acute hazard, category1
Chronic hazard, categories 1,2
Source
Source
Nature polluting (N)
Source
Linear Formula
C6H5C6H4OH
Source
Purified By
sublimation
Source
Grade
purum
Source
analytical standard, for environmental analysis
Source
analytical standard
Source
Packaging
ampule of 1000 mg
Source
164-168°C
Source
RTECS
Storage Condition
GHS Pictograms
GHS Hazard statements
European Hazard Symbols
GHS Precautionary statements
Personal Protective Equipment
German water hazard class
Risk Statements
GHS Signal Word
Safety Statements
UN Number
TSCA Listed
Hazard Class
Packing Group
Certificate of Analysis
Purity
Gene Information
Flash Point
Boiling Point
Melting Point